Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
5.1087629999999997 -7.2248849999999996 -5.8990919999999996
7.6631470000000004 7.2248849999999996 -4.4243189999999997
6.8116849999999989 -2.4082949999999999 8.8486379999999993
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.635 11.424 11.424 91.910 90.000 83.834
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.8633301724767789E-002 5.6662175862992756E-002 5.4086622414674893E-002
-7.1026450022407817E-002 6.1920482386979961E-002 -1.6390725488115227E-002
-4.9070888233396996E-002 -2.6765939036398356E-002 6.6914847590995891E-002
In SUPER-cell, number of atoms: 76 total: 76
POSCAR_STRCT atoms = 76
Accepted radius = 11 with 76 atoms
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/projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps
['Au']
elements: ['Au']
counts: [76]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 10499.847690
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -17420.904800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4302.665799
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 41401.781400
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 14260.988200
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -6010.235398
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 3277.622720
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 44292.265200
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 21687.195880
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 4564.592688
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 34197.266360
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 20043.989900
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 8453.281350
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = 82.886570
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7590.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7597.4239314173910
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 27112.694000
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 6316.769510
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -10593.700857
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -2448.624390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7607.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7617.0732789998083
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -13968.193648
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -5351.301820
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = 4718.787426
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1014.72 K
Uncertainty = 3490.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3506.9973940906762
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 10029.956560
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -10270.187147
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -1444.663210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 3903.779483
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 7677.059130
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -10873.615180
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -2079.581121
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 3096.568690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 7804.318905
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -12106.881799
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = -2908.347018
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -2470.702565
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 863.97 K
Uncertainty = 222.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 864.29068482333969 223.45786825453067
500 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 15556.025650
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -10263.608980
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 1859.386204
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
750, 750, 1
Adaptive temp step = 100
750
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 938.23 K
Uncertainty = 132.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 938.27142014253070 132.29756869191198
500 1 0 1
750 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 28585.265300
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 4713.759262
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
875, 875, 1
Adaptive temp step = 100
875
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 977.45 K
Uncertainty = 70.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 977.58824378736404 69.677556521416619
500 1 0 1
750 1 0 1
875 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1478.270464
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 7322.577080
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -12101.189160
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -2950.847125
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -950.806120
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 999.05 K
Uncertainty = 33.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 999.09918569427793 33.742080921656836
500 1 0 1
750 1 0 1
875 4 0 4
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 999.09918569427793 33.742080921656836
possibilities:
current fit
0 999.09918569427793 33.742080921656836
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ---
1000/1 -3.132289 0.127982 996.670746 19.370303 3716.267241 -0.00000204 down 4.230e-07
1000/2 -3.101601 0.128638 1001.775329 19.804753 -767.439542 -0.00000071 down 2.450e-09
1000/3 -3.037159 0.127438 992.428543 20.733594 -1060.587972 0.00000489 up 2.640e-05
1000/4 -3.027433 0.129719 1010.193715 20.962344 -5470.709866 0.00000264 up 2.450e-05
1125/1 -3.007116 0.144301 1123.753625 21.080582 -673.722243 0.00000705 up 1.920e-05
1125/2 -3.000105 0.143643 1118.633270 21.354615 -7345.205009 0.00000913 up 3.970e-05
1125/3 -2.998052 0.144416 1124.652615 21.394900 -10452.547630 0.00000520 up 3.400e-05
1125/4 -2.996210 0.145058 1129.648235 21.356903 -3443.646881 0.00000666 up 3.500e-05
1250/1 -2.973948 0.159735 1243.944815 21.700577 -9106.877425 0.00000679 up 4.440e-05
1500/1 -2.925194 0.190769 1485.626780 22.351334 -4309.430331 0.00000673 up 4.800e-05
2000/1 -2.856162 0.257119 2002.331965 23.367777 -2224.698473 0.00000169 up 9.110e-05
500/1 -3.208407 0.063884 497.504429 18.672990 1358.252380 0.00000026 up 6.220e-08
750/1 -3.169539 0.095997 747.581588 19.068149 -30.512279 0.00000034 up 8.090e-08
875/1 -3.153791 0.113025 880.188703 19.108828 7099.615671 -0.00000897 down 4.290e-07
875/2 -3.153994 0.112607 876.938633 19.195476 1169.678106 -0.00000155 down 1.560e-07
875/3 -3.156778 0.111166 865.712115 19.078168 7413.724004 -0.00000414 down 1.630e-07
875/4 -3.153162 0.111085 865.078454 19.181670 2711.844253 -0.00000221 down 1.740e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 998.95 K
Uncertainty = 33.98 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/cost_table.out
Collected 60 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 60
Total wall time = 23:58:10
Total seconds = 86290
Total GPU hours = 23.97
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 998.9529015749578
STD_LMP = 33.977767840679064
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.13897957
PBE_energy_eV_per_atom = -3.07480904
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.01131406
PBE_energy_eV_per_atom = -2.95717919
DH_LMP_raw_PBE = 0.12766552 eV/atom
DH_LMP_PBE = 0.09804669 eV/atom
DH_PBE = 0.08801102 eV/atom
Cp_solid_PBE = 1.76563015e-04 eV/atom/K
Cp_liquid_PBE = 1.78862842e-04 eV/atom/K
Cp_avg_PBE = 1.77712929e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.11762985 eV/atom
MT_PBE = 896.70405393 K
Au1 1.0 2.5543819999999999 0.0000000000000000 1.4747729999999999 0.8514610000000000 2.4082949999999999 1.4747729999999999 0.0000000000000000 0.0000000000000000 2.9495459999999998 Au 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Au
No output files have been received yet.